CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C18H27N3O2S
PTK: 349.491
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H27N3O2S
Phân tử khối
349.491
Monoisotopic mass
349.182397813
InChI
InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1
InChI Key
InChIKey=OCZKGSPGDOPDAI-LZWOXQAQSA-N
IUPAC Name
(2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide
Traditional IUPAC Name
(2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide
SMILES
[H][C@@](CCSC)(NC(=O)[C@]1([H])CC[C@]([H])(C)CC1)C(=O)NC1=CC=NC=C1
Độ hòa tan
7.98e-03 g/l
logP
2.51
logS
-4.6
pKa (strongest acidic)
12.4
pKa (Strongest Basic)
5.63
PSA
71.09 Å2
Refractivity
98.9 m3·mol-1
Polarizability
39.08 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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